Summary

IMPPAT Phytochemical identifier: IMPHY015885

Phytochemical name: Pentyl isobutyrate

Synonymous chemical names:
amyl isobutyrate, pentyl isobutyrate

External chemical identifiers:
CID:75554, ZINC:ZINC000001841212, FDASRS:7UEX06WJZW, SureChEMBL:SCHEMBL332803

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Chemical structure information

SMILES:
CCCCCOC(=O)C(C)C

InChI:
InChI=1S/C9H18O2/c1-4-5-6-7-11-9(10)8(2)3/h8H,4-7H2,1-3H3

InChIKey:
UYGGIIOLYXRSQY-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC=O)CC)C

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.418

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Chemical structure download